N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine

C16H21N3O2 — CID 63096398

IUPACN-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
SMILESCCNC1COc2cc(OCCCn3ccnc3)ccc21
InChIInChI=1S/C16H21N3O2/c1-2-18-15-11-21-16-10-13(4-5-14(15)16)20-9-3-7-19-8-6-17-12-19/h4-6,8,10,12,15,18H,2-3,7,9,11H2,1H3
InChIKeyZBLUYMWTULWNPO-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.40
Rot. Bonds7

About N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine

N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 63096398) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
PubChem CID63096398
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
SMILESCCNC1COc2cc(OCCCn3ccnc3)ccc21
InChIInChI=1S/C16H21N3O2/c1-2-18-15-11-21-16-10-13(4-5-14(15)16)20-9-3-7-19-8-6-17-12-19/h4-6,8,10,12,15,18H,2-3,7,9,11H2,1H3
InChIKeyZBLUYMWTULWNPO-UHFFFAOYSA-N
XLogP2.40
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine (CID 63096398) is N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine is CCNC1COc2cc(OCCCn3ccnc3)ccc21.
What is the InChIKey of N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is ZBLUYMWTULWNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-18-15-11-21-16-10-13(4-5-14(15)16)20-9-3-7-19-8-6-17-12-19/h4-6,8,10,12,15,18H,2-3,7,9,11H2,1H3.
What are the key properties of N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 287.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-imidazol-1-ylpropoxy)-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 63096398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).